Task 38628504

Name cdk8_A31_A23_r0_3-QUICO_ATM_GAFF2_NAGL_cdk8-0-6-RND4368_4
Workunit 31577436
Created 24 Apr 2026, 19:23:33 UTC
Sent 24 Apr 2026, 19:23:48 UTC
Report deadline 29 Apr 2026, 19:23:48 UTC
Received 24 Apr 2026, 19:31:51 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 648183
Run time 1 min
CPU time 8 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 22,863.33 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 228.81 MB
Peak swap size 6.06 GB
Peak disk usage 1.52 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
15:29:53 (13148): wrapper (7.9.26016): starting
15:29:53 (13148): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A31_A23.inpcrd
QB_A31_A23_input.yaml
QB_A31_A23.pdb
QB_A31_A23.prmtop
QB_A31_A23_sys.xml
run.bat
run.sh
15:29:54 (13148): Library/usr/bin/tar.exe exited; CPU time 0.015625
15:29:54 (13148): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
  WARNING: The script pyaml.exe is installed in 'C:\ProgramData\BOINC\slots\0\Scripts' which is not on PATH.
  Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
  WARNING: The scripts abfe_production.exe, abfe_structprep.exe, make_atm_system_from_amber.exe, make_atm_system_from_pdb.exe, make_atm_system_from_rcpt_lig.exe, rbfe_production.exe and rbfe_structprep.exe are installed in 'C:\ProgramData\BOINC\slots\0\Scripts' which is not on PATH.
  Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Traceback (most recent call last):
  File "<frozen runpy>", line 198, in _run_module_as_main
  File "<frozen runpy>", line 88, in _run_code
  File "C:\ProgramData\BOINC\slots\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 29, in rbfe_production
    rx = openmm_job_RBFE(
         ^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\openmm_async_re.py", line 427, in __init__
    self.service_worker = ommworkercls(self.basename, service_ommsys, self.keywords, compute = False, logger = self.logger)
                          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 53, in __init__
    self.start_worker()
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 444, in start_worker
    self._openmm_worker_makecontext()
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 265, in _openmm_worker_makecontext
    self.simulation.loadState(self.basename + "_0.xml")
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\openmm\app\simulation.py", line 359, in loadState
    with open(file, 'r') as f:
         ^^^^^^^^^^^^^^^
FileNotFoundError: [Errno 2] No such file or directory: 'QB_A31_A23_0.xml'
15:30:20 (13148): C:/Windows/system32/cmd.exe exited; CPU time 8.468750
15:30:20 (13148): app exit status: 0x16
15:30:20 (13148): called boinc_finish(195)
0 bytes in 0 Free Blocks.
256 bytes in 6 Normal Blocks.
1144 bytes in 1 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 485461 bytes.
Dumping objects ->
{3835190} normal block at 0x0000023720549A40, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835179} normal block at 0x0000023720549650, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835168} normal block at 0x0000023720549880, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835157} normal block at 0x0000023720549960, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835146} normal block at 0x0000023720549340, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835115} normal block at 0x0000023722234BF0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835102} normal block at 0x000002372051DE50, 8 bytes long.
 Data: <  &#161; 7   > 00 00 A1 20 37 02 00 00 
{3833963} normal block at 0x000002372051E030, 8 bytes long.
 Data: < &#216;P 7   > 20 D8 50 20 37 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000023720511750, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000023720511C70, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x0000023720525940, 16 bytes long.
 Data: <&#232;jR 7           > E8 6A 52 20 37 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000023720526200, 16 bytes long.
 Data: <&#192;jR 7           > C0 6A 52 20 37 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002372051FAD0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x0000023720526070, 16 bytes long.
 Data: < jR 7           > 98 6A 52 20 37 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000237205258F0, 16 bytes long.
 Data: <pjR 7           > 70 6A 52 20 37 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000023720526520, 16 bytes long.
 Data: <HjR 7           > 48 6A 52 20 37 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000237205264D0, 16 bytes long.
 Data: < jR 7           > 20 6A 52 20 37 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000023720521040, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x00000237205258A0, 16 bytes long.
 Data: <X Q 7           > 58 08 51 20 37 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002372051FFB0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x0000023720525800, 16 bytes long.
 Data: <0 Q 7           > 30 08 51 20 37 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000023720525E40, 16 bytes long.
 Data: <  Q 7           > 08 08 51 20 37 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000023720526480, 16 bytes long.
 Data: <&#224; Q 7           > E0 07 51 20 37 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000237205266B0, 16 bytes long.
 Data: <&#184; Q 7           > B8 07 51 20 37 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000023720526700, 16 bytes long.
 Data: <  Q 7           > 90 07 51 20 37 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000237205260C0, 16 bytes long.
 Data: <h Q 7           > 68 07 51 20 37 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000237205201F0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x0000023720525EE0, 16 bytes long.
 Data: <@ Q 7           > 40 07 51 20 37 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000023720510740, 320 bytes long.
 Data: <&#224;^R 7   &#240; R 7   > E0 5E 52 20 37 02 00 00 F0 01 52 20 37 02 00 00 
{277} normal block at 0x0000023720525FD0, 16 bytes long.
 Data: < jR 7           > 00 6A 52 20 37 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000023720526110, 16 bytes long.
 Data: <&#216;iR 7           > D8 69 52 20 37 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002372051FA10, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x0000023720525990, 16 bytes long.
 Data: <&#176;iR 7           > B0 69 52 20 37 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002372051F6B0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x0000023720525DF0, 16 bytes long.
 Data: <&#248;hR 7           > F8 68 52 20 37 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000023720525DA0, 16 bytes long.
 Data: <&#208;hR 7           > D0 68 52 20 37 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000237205263E0, 16 bytes long.
 Data: <&#168;hR 7           > A8 68 52 20 37 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000023720525CB0, 16 bytes long.
 Data: < hR 7           > 80 68 52 20 37 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000237205261B0, 16 bytes long.
 Data: <XhR 7           > 58 68 52 20 37 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000023720526660, 16 bytes long.
 Data: <0hR 7           > 30 68 52 20 37 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000237205265C0, 16 bytes long.
 Data: <  R 7           > 90 11 52 20 37 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000023720521190, 40 bytes long.
 Data: <&#192;eR 7   &#240;K#"7   > C0 65 52 20 37 02 00 00 F0 4B 23 22 37 02 00 00 
{263} normal block at 0x0000023720525D00, 16 bytes long.
 Data: < hR 7           > 10 68 52 20 37 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000237205262A0, 16 bytes long.
 Data: <&#232;gR 7           > E8 67 52 20 37 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000023720520130, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x0000023720525D50, 16 bytes long.
 Data: <&#192;gR 7           > C0 67 52 20 37 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000237205267C0, 992 bytes long.
 Data: <P]R 7   0 R 7   > 50 5D 52 20 37 02 00 00 30 01 52 20 37 02 00 00 
{95} normal block at 0x000002372051F950, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000002372051D180, 16 bytes long.
 Data: <P R 7           > 50 13 52 20 37 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000023720521350, 40 bytes long.
 Data: < &#209;Q 7   P&#249;Q 7   > 80 D1 51 20 37 02 00 00 50 F9 51 20 37 02 00 00 
{72} normal block at 0x000002372051D950, 16 bytes long.
 Data: < &#234;Y&#198;&#246;           > 80 EA 59 C6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002372051DFE0, 16 bytes long.
 Data: <@&#233;Y&#198;&#246;           > 40 E9 59 C6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002372051D270, 16 bytes long.
 Data: <&#248;WV&#198;&#246;           > F8 57 56 C6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002372051D5E0, 16 bytes long.
 Data: <&#216;WV&#198;&#246;           > D8 57 56 C6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002372051DB30, 16 bytes long.
 Data: <P V&#198;&#246;           > 50 04 56 C6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002372051D720, 16 bytes long.
 Data: <0 V&#198;&#246;           > 30 04 56 C6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002372051DBD0, 16 bytes long.
 Data: <&#224; V&#198;&#246;           > E0 02 56 C6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002372051DF90, 16 bytes long.
 Data: <  V&#198;&#246;           > 10 04 56 C6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002372051DB80, 16 bytes long.
 Data: <p V&#198;&#246;           > 70 04 56 C6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002372051E0D0, 16 bytes long.
 Data: < &#192;T&#198;&#246;           > 18 C0 54 C6 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra